2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide

C22H22N6O5 — CID 45497861

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide (PubChem CID 45497861) has the molecular formula C22H22N6O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide
• PubChem CID: 45497861
• Molecular Formula: C22H22N6O5
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.17
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide
• SMILES: CC1Cc2ccc(-c3cc(CNC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)no3)cc2O1
• InChI: InChI=1S/C22H22N6O5/c1-12-6-13-4-5-14(7-16(13)32-12)17-8-15(25-33-17)9-23-18(29)10-28-11-24-20-19(28)21(30)27(3)22(31)26(20)2/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,23,29)
• InChIKey: XCFNCEKALYOZTE-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 126.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide (CID 45497861) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide is CC1Cc2ccc(-c3cc(CNC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)no3)cc2O1.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide?

The InChIKey is XCFNCEKALYOZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5/c1-12-6-13-4-5-14(7-16(13)32-12)17-8-15(25-33-17)9-23-18(29)10-28-11-24-20-19(28)21(30)27(3)22(31)26(20)2/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,23,29).

What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide?

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide has a molecular weight of 450.46 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide is sourced from PubChem (CID 45497861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).